64544472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 8 8 10 10 10 11 12 12 13 13 14 15 16 17 17 17 18 18 18 9 11 14 17 15 18 7 9 6 27 28 7 10 19 11 9 12 13 20 21 22 23 14 24 16 25 15 16 26 29 30 31 32 33 34 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 6 5 7 10 19 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.7736 -2.7186 -4.3943 2.0414 4.5152 4.4696 3.3075 -0.2756 1.1549 4.5369 3.3643 -0.8177 -1.1166 -2.2008 -3.0419 -2.4998 -2.9161 -5.1822 5.3908 3.6747 5.4482 4.5409 4.2324 -0.1764 -0.7587 -3.0916 4.6103 5.3515 -3.3404 -3.6156 -1.9621 -4.991 -5.0593 -6.2316 -2.347 2.0984 -0.0461 0.2061 1.2865 0.5601 -0.3432 -0.5701 -0.7571 1.6171 -1.7116 0.6864 -1.6461 0.8668 -0.2093 -1.4658 2.9718 -1.1969 -0.0338 2.2934 2.2204 1.1306 -2.3517 1.5354 -2.6414 -2.3441 0.6135 1.8689 3.9083 2.5313 3.19 -1.5649 -1.9782 -0.8858 0.2537 0.5799 0.0146 -0.0499 -1.3977 -0.1085 0.0069 0.0563 0.0697 1.0169 0.1684 0.3269 -0.2271 0.3138 0.0305 -0.2399 -0.5304 -0.284 -0.0462 0.9856 0.9379 1.9989 0.2383 0.5538 -0.4725 -0.4737 -2.1578 -1.4294 -0.1583 -1.2478 -1.0208 -1.2978 0.4738 -0.2519 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03D8DED800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.7785 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.526 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18410014376719542418 10498660 4 18341613672694193120 10608611 8 18340202990669419472 10670039 82 18261407641465188964 11715629 250 18412258433060620296 12107183 9 17687177591531440754 12173636 292 18411976953425186254 12390115 104 17987535727383361937 12916754 54 18271811155366265595 13081056 2 18272652363687340848 14415576 193 18410296870152361854 15196674 1 18339923723068528603 15342168 16 17750241468533364038 15442244 35 18194401078858578034 15536298 74 18412827958714772166 17492 89 18339079259732559235 17834072 32 18194121807147556957 18186145 218 18128542552667862018 20279233 1 15430038746770807682 20510252 161 18272089357925653841 20645477 70 18342459201631549310 21267235 1 18411989026821315746 21652331 79 18412543236262517041 21709351 56 18336262319847922158 23352939 185 18060422451872433369 23366157 5 18043818576152128970 23402539 116 18341606036685134439 23557571 272 18272942613161184492 23559900 14 17912640211871198798 245318 6 16809563181825311940 3545911 37 18409450310438834886 4214541 1 18339642226727790218 4340502 62 17095241428137441619 4463277 17 18342739629110311115 474 4 17894918464138061782 5104073 3 18337673014224179099 5281201 14 18129671798692046558 5486654 2 18337675329523124919 57096353 35 18341609343198107166 58051976 378 18411138064913685430 7364860 26 18270681961884411406 77779 3 18339644438514842722 7808743 9 18051407676738850808 9709674 26 18340211782315318519 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 352.58 10.13 2.59 0.81 1.38 0.94 -0.07 2.34 -0.64 -0.7 -0.07 0.56 0.26 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 732.68 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 10 15 14 17 23 2 9 11 4 3 18 6 19 5 22 21 20 8 7 25 13 16 12 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 11 -0.11 12 -0.15 13 -0.15 14 0.08 15 0.08 16 -0.15 17 0.28 18 0.28 2 -0.36 23 0.15 24 0.15 25 0.15 26 0.15 27 0.36 28 0.36 3 -0.36 4 -0.57 5 -0.99 6 0.45 7 0.05 8 0.05 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 5 1 4 7 9 11 rings 6 8 12 13 14 15 16 rings 18 1 0 1 0 0 0 0 1 1